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Thanks...<br>
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I hope Wien2k_17 will come with hf+soc enabled..<br>
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Get <a href="https://aka.ms/ghei36">Outlook for Android</a></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, July 3, 2017 4:07:47 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp</font>
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<div class="PlainText">Sorry, I mistyped it. Of course (6+6)/2 is still 6 !!??<br>
:<br>
For a metal, the Plasma-frequencies (intraband transitions) for up and <br>
dn should be added, but then divided by sqrt(2), before using x kram.<br>
<br>
This is what the UG says.<br>
<br>
And obviously (6.19+6.19)/sqrt(2)=9.xx<br>
<br>
<br>
On 07/03/2017 02:06 PM, Osama Yassin wrote:<br>
> Going back to the usersguide pages 172-173 and follow the instructions<br>
> as stated, the outcome of w_p up/dn is identical (6.1929 eV). Thus the<br>
> average is still the low!.<br>
><br>
><br>
><br>
> Sent from Outlook <<a href="http://aka.ms/weboutlook">http://aka.ms/weboutlook</a>><br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of<br>
> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
> *Sent:* Monday, July 3, 2017 1:44:06 PM<br>
> *To:* A Mailing list for WIEN2k users<br>
> *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed<br>
> calculations has doubled values than that of the non-sp<br>
><br>
> The usersguide already says:<br>
><br>
> (For a metal, the Plasma-frequencies (intraband transitions) for up and<br>
> dn should be added, but then divided by 2, before using x kram.)<br>
><br>
> I'll issue an additional hint in the outputjointup/dn file.<br>
><br>
> On 07/03/2017 12:16 PM, Osama Yassin wrote:<br>
>> Another issue, after fixing the spin-polarized-soc issue, is that the<br>
>> value of the plasma frequency (w_p) becomes less than that obtained<br>
>> from the non-spin polarized calculations.<br>
>><br>
>> For my case, the spin polarized one gave me w_p to be about 6.4 eV while<br>
>> it is 9.01 eV for the non-sp case.<br>
>><br>
>><br>
>> May you have a look into this....<br>
>><br>
>> ------------------------------------------------------------------------<br>
>> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of<br>
>> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
>> *Sent:* Monday, July 3, 2017 9:52:29 AM<br>
>> *To:* A Mailing list for WIEN2k users<br>
>> *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed<br>
>> calculations has doubled values than that of the non-sp<br>
>><br>
>> Thanks for your report. Your findings are absolutely correct.<br>
>><br>
>> I only fixed the normalization for non-spinpolarized SO calculations,<br>
>> but not the spin-polarized ones.<br>
>><br>
>> The new opmain.f (SRC_optic) should correct this.<br>
>><br>
>> Regards<br>
>><br>
>> PS: WIEN2k_17.1 will be released very soon (and will contain all the fixes)<br>
>><br>
>> On 07/02/2017 02:38 PM, Osama Yassin wrote:<br>
>>><br>
>>> Dear Prof Blaha<br>
>>><br>
>>><br>
>>> Two months ago, you have fixed problems with OPTIC and JOINT files.<br>
>>><br>
>>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html</a><br>
>>><br>
>>><br>
>>> To calculate the optical properties of Au using DFT+U/EECE , we should<br>
>>> do spin polarized calculations as we know. However, I noted that the<br>
>>> values of the dielectric constant from the spin-polarized calculation is<br>
>>> twice that of the non-spin polarized one.<br>
>>><br>
>>><br>
>>> To confirm my notice I copied case.jointup file to case.joint then<br>
>>> proceeded as usual. I found that the values obtained from the spin-up<br>
>>> only is equal to that of the non-spin polarized calculations.<br>
>>><br>
>>><br>
>>> - Does the step of adding the spin up and the spin down calculation<br>
>>> produce the correct normalization?.<br>
>>><br>
>>><br>
>>> Best regards<br>
>>><br>
>>><br>
>>> Osama<br>
>>><br>
>>><br>
>>> Sent from Outlook <<a href="http://aka.ms/weboutlook">http://aka.ms/weboutlook</a>><br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> Wien mailing list<br>
>>> Wien@zeus.theochem.tuwien.ac.at<br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>>><br>
>><br>
>> --<br>
>><br>
>> P.Blaha<br>
>> --------------------------------------------------------------------------<br>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
>> Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
>> WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
>> --------------------------------------------------------------------------<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>><br>
><br>
> --<br>
><br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
> WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
> --------------------------------------------------------------------------<br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
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